4-hydroxy-4,4-diphenylbut-2-ynoic acid

• ChemBase编号: 310588
• 分子式: C16H12O3
• 平均质量: 252.26468
• 单一同位素质量: 252.07864424
• SMILES: C(#CC(=O)O)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(=O)C#CC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C16H12O3/c17-15(18)11-12-16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,(H,17,18)
• InChIKey: KIUSZYPTAAVLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4,4-diphenylbut-2-ynoic acid
• IUPAC传统名: 4-hydroxy-4,4-diphenylbut-2-ynoic acid
• 别名: 4-hydroxy-4,4-diphenylbut-2-ynoic acid

登记号

• CAS号: 29262-25-7
• MDL号: MFCD00810269

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7393261
• LogD (pH = 7.4): -0.41679615
• Log P: 3.0313911
• 摩尔折射率: 72.0455 cm^3
• 极化性: 27.303286 Å^3
• 极化表面积: 57.53 Å^2